GENERAL INFO

Title: chlorotoluron_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402915
Program: Orca 4.2.1 - RELEASE
Author: Pulgar Rubio, Antonio
Formula: C10H13ClN2O
Calculation type: Single point
Method: DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 0

Bond distances

Atom1 Atom2 Distance
Cl1 C9 1.739066
O2 C11 1.230109
N3 H17 1.007821
N3 C11 1.372565
N3 C5 1.392511
N4 C11 1.353011
N4 C13 1.447967
N4 C14 1.450524
C5 C7 1.394224
C5 C8 1.397808
C6 C12 1.496021
C6 C10 1.393471
C6 C9 1.389515
C7 C9 1.387345
C7 H15 1.076217
C8 H16 1.083321
C8 C10 1.380911
C10 H18 1.082716
C12 H19 1.091074
C12 H21 1.088896
C12 H20 1.091087
C13 H23 1.084254
C13 H22 1.091024
C13 H24 1.091003
C14 H27 1.091996
C14 H26 1.091811
C14 H25 1.086337

Solvation input

CPCM Dielectric -0.03159901Eh

Parameters:
Epsilon 78.3550
Refrac 1.0000
Epsilon function type CPCM

Radii (Å):
Cl 2.3800
O 1.5200
N 1.8900
C 1.8500
H 1.2000

Total SCF energy

Value Units
Total Energy -1033.92337532 Eh
Nuclear Repulsion 964.67434302 Eh
Electronic Energy -1998.59771834 Eh
One Electron Energy -3329.56537822 Eh
Two Electron Energy 1330.96765988 Eh
Potential Energy -2064.62443575 Eh
Kinetic Energy 1030.70106044 Eh
Virial Ratio 2.00312633
Dispersion correction -0.009892860 Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge
0

Dipole moment

NUC ELEC TOTAL
x -17.09865 15.08819 -2.01046
y -11.13226 8.19464 -2.93762
z 0.03092 -0.02390 0.00702
μ [Debye] 9.04808

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -1033.92337532 Eh
Final Single Point Energy -1033.93326818
CPCM Dielectric -0.03159901 Eh
Nuclear Repulsion 964.67434302 Eh
Dispersion correction -0.009892860 Eh

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